Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology (Progress in Theoretical Chemistry and Physics Book 33)

This book reviews the most significant advances in concepts, methods, and applications of quantum systems in a broad variety of problems in modern chemistry, physics, and biology. In particular, it discusses atomic, molecular, and solid structure, dynamics and spectroscopy, relativistic and correlation effects in quantum chemistry, topics of computational chemistry, physics and biology, as well as applications of theoretical chemistry and physics in advanced molecular and nano-materials and biochemical systems. The book contains peer-reviewed contributions written by leading experts in the fields and based on the presentations given at the Twenty-Fourth International Workshop on Quantum Systems in Chemistry, Physics, and Biology held in Odessa, Ukraine, in August 2019. This book is aimed at advanced graduate students, academics, and researchers, both in university and corporation laboratories, interested in state-of-the-art and novel trends in quantum chemistry, physics, biology, and their applications. PTCP Aim and Scope Progress in Theoretical Chemistry and Physics Aim and Scope Preface Tribute and Recollections Stephen Wilson (1950–2020) Contents Atomic Systems Auger Spectroscopy of Multielectron Atoms: Generalized Energy Formalism 1 Introduction 2 Relativistic Theoretical Method to Computing Auger Decay Energies and Widths in Multielectron Atoms 2.1 Auger Decay and an Energy Formalism 2.2 The Elements of a Relativistic Many-Body Perturbation Theory and an Optimized One-Quasiparticle Representation 3 Auger Spectroscopy of Complex Atomic Systems and Solids: Illustrative Results 3.1 Auger Spectroscopy of Neon 3.2 Auger Spectroscopy of Some Solids 4 Conclusions References Advanced Relativistic Energy Approach in Electron-Collisional and Radiative Spectroscopy of Ions in Plasmas 1 Introduction 2 Advanced Relativistic Energy Approach in Electron-Collisional Spectroscopy 3 Results and Conclusions References The Schrödinger Equation with Power Potentials: Exactly-Solvable Problems 1 Introduction 2 Separability 3 Quasi-exact Solutions as an Inverse Problem 4 Quasi-exact Solutions as a Polynomial Reduction 5 Semi-exactly Solvable Problems 6 Final Remarks References Electron-β-Nuclear Spectroscopy of Atomic Systems and Many-Body Perturbation Theory Approach to Computing β-Decay Parameters 1 Introduction 1.1 Nuclear Beta Decay: Modern Concepts 1.2 Main Characteristics of β-Decay. Classification of β-Transitions 2 Theoretical Method. Relativistic Many-Body Perturbation Theory 2.1 Determination of the Probability of Beta Decay 2.2 Relativistic Many-Body Perturbation Theory 3 Results 3.1 Characterization of a Number of Allowed Beta Transitions and the Results of Calculating the Characteristics of Beta Decay 3.2 Results of Computing an Effect of Atomic Field Type Choice on the Beta Decay Characteristics 3.3 Results of Computing the Fermi Function of β−-Decay with Different Definitions of This Function 3.4 An Effect of Accounting for Exchange-Correlation Effects in Wave Functions on the Values of the Integral Fermi Function 3.5 An Effect of Accounting the Exchange-Correlation Effects in Wave Functions on the Values of the Fermi Function 4 Conclusions References Relativistic Quantum Chemistry and Spectroscopy of Some Kaonic Atoms: Hyperfine and Strong Interaction Effects 1 Introduction 2 Relativistic Theory of Kaonic Atoms with Accounting for the Nuclear, Hyperfine and Strong Interaction Effects 2.1 The Klein-Gordon-Fock Equation and Electromagnetic Interactions in Kaonic System 2.2 Model Approach to Study of the Strong and Hyperfine Interactions in Kaonic Atoms 3 Some Results and Conclusions 3.1 Spectrum of Kaonic Hydrogen and “Kaonic Hydrogen Puzzle”. The Strong Interaction Effects 3.2 Spectrum of Kaonic Nitrogen. Hyperfine Structure and Radiative Transitions Probabilities References Molecular Systems Atomic Electric Multipole and Polarizability Models for C6X6 Molecules (X = F, Cl, Br) 1 Introduction 2 Theoretical Calculations. Definitions of Electrostatic Models and Fitting Methods 3 Molecular Properties 4 Atomic Multipole Models 5 Distributed Polarizability Models 6 Conclusion References A Quasiparticle Fermi-Liquid Density Functional Approach to Atomic and Diatomic Systems: Spectroscopic Factors 1 Introduction 2 Quasiparticle Fermi-Liquid Density Functional Theory 3 Some Illustrative Theoretical Results and Conclusions References Molecular Photoionization and Photodetachment Cross Sections Based on L2 Basis Sets: Theory and Selected Examples 1 Introduction 2 Cross-Section Below and Above the Ionization Limit with a L2 Basis Set 2.1 The Basis Sets and the Continuum Problem 2.2 Analytical Continuation Procedure and the Photoionization Cross Section 2.3 Multipoint Padé Approximants 2.4 Selection of the Complex Points zi 2.5 Evaluation of Different Sets of GTF in the Convergence of the Photoionization spectra of the 1 1S0 and 2 1S0 states of He 2.6 TDDFT Photoionization and Photodetachment Cross Section of the Formic Acid, HCOOH, and the Formate Anion, HCOO- 3 Summary References Advanced Quantum Approach to Calculation of Probabilities of the Cooperative Electron-γ Vibrational-Nuclear Transitions in Spectra of Diatomics Molecules 1 Introduction 2 Advanced Approach in Cooperative Electron-Gamma-Nuclear Spectroscopy of Diatomic Molecules. Generalized Letokhov-Minogin Model and the Simons-Parr-Finlan Approximation 3 Spectra of γ-Radiation and Absorption of a Nucleus in the Molecules of H127I, H79Br, 85Rb133Cs. Countures of a New Cooperative Electron-γ-Nuclear Spectroscopy of Ultracold Rydberg Molecules 3.1 Spectra of γ-Radiation and Absorption of a Nucleus in Diatomic Molecules of H127I, H79Br, 85Rb133Cs 3.2 The Qualitative Elements of a New Cooperative Electron-γ-Nuclear Spectroscopy of Ultracold Rydberg Molecules References Advanced Quantum-Kinetic Model of Energy Exchange in Atmospheric Molecules Mixtures and CO2 Laser-Molecule Interaction 1 Introduction 2 Advanced Quantum-Kinetic Model 3 Conclusions References Biochemistry and Biophysics Roles of the Phenol OHs for the Reducing Ability of Antioxidant Acylphloroglucinols. A DFT Study 1 Introduction 2 Computational Details 3 Results 3.1 Naming of Structures, Conformers and Complexes 3.2 Effects of the Removal of One or More Phenol OHs on the Properties of the Conformers and Complexes of Structure B 3.3 Effects of the Removal of One or More Phenol OHs on the Properties of the Conformers and Complexes of Hyperjovinol-A 3.4 Effects of the Removal of One or More Phenol OHs on the Properties of the Conformers and Complexes of Arzanol 4 Discussion and Conclusions References Complexes in which Two Hyperjovinol-A Molecules Bind to a Cu2+ Ion. A DFT Study 1 Introduction 2 Computational Details 3 Results 3.1 Naming of the Calculated Complexes 3.2 Geometries of the Calculated Complexes 3.3 Energetics and Reducing Abilities of the Calculated Complexes 3.4 Hydrogen Bonding in the Calculated Complexes 3.5 Influence of the Calculation Method and the Basis Set for Complexes of This Type 4 Discussion and Conclusions References Adducts of Hydroxybenzenes with Explicit Acetonitrile Molecules 1 Introduction 2 Computational Details 3 Results 3.1 Naming of Conformers and Adducts 3.2 Preferred Arrangements of Acetonitrile Molecules in the Vicinity of a Hydroxybenzene Molecule 3.3 Adducts’ Geometry Descriptions 4 Discussion and Conclusions References Quantum Theory and Life Sciences Nonlinear Dynamics of Complex Neurophysiologic Systems Within a Quantum-Chaos Geometric Approach 1 Introduction 2 A Chaos Geometric Approach to Analysis, Processing and Prediction Evolutionary Dynamics of the Neurophysiological Systems 3 Some Illustrations and Conclusions References A Universe in Our Brain: Carnot’s Engine and Maxwell’s Demon 1 Introduction 2 Nonequilibrium Thermodynamics 3 Biological Models and Telicity, An Epistemological Contradiction 3.1 Complex Enough Systems, CES 3.2 Correlated Dissipative Systems, CDS 3.3 Correlated Dissipative Ensembles, CDE 4 Quantum Theory in the Universe 5 Conclusions References Structure Waves in Biopolymers and Biological Evolution Paths 1 Introduction 2 Biological Evolution Functional and Extremum Principle 2.1 Extrema Principles and Wave Interferences in Physical Systems 2.2 Setting up an Extremum Principle for Biological Evolution 3 From Mechanical Waves to Structure Waves 3.1 From Mechanical Waves to Quantum Waves 3.2 From Quantum Waves to Structure Waves 3.3 How the Structure Waves Interfere 4 Coding a Velvet-Tobacco Mottle-Virus Satellite RNA and Related Proteins 5 Conclusion References Index